REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3exx_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.909 174.900 0.015 0.000 0.946 1 G CA 0.000 45.127 45.100 0.044 0.000 0.502 2 I N 0.243 120.741 120.570 -0.121 0.000 2.264 2 I HA -0.154 4.013 4.170 -0.006 0.000 0.248 2 I C 2.451 178.467 176.117 -0.167 0.000 1.111 2 I CA 1.636 62.732 61.300 -0.340 0.000 1.382 2 I CB -0.056 37.437 38.000 -0.844 0.000 1.060 2 I HN 0.223 nan 8.210 nan 0.000 0.418 3 V N 0.824 120.667 119.914 -0.118 0.000 2.358 3 V HA -0.242 3.874 4.120 -0.006 0.000 0.246 3 V C 2.317 178.389 176.094 -0.037 0.000 1.047 3 V CA 1.878 64.135 62.300 -0.073 0.000 1.035 3 V CB -0.729 31.060 31.823 -0.057 0.000 0.658 3 V HN 0.398 nan 8.190 nan 0.000 0.452 4 E N -0.184 120.003 120.200 -0.021 0.000 2.110 4 E HA -0.179 4.167 4.350 -0.006 0.000 0.193 4 E C 2.367 178.973 176.600 0.010 0.000 0.988 4 E CA 0.991 57.390 56.400 -0.001 0.000 0.804 4 E CB -0.256 29.450 29.700 0.009 0.000 0.745 4 E HN 0.512 nan 8.360 nan 0.000 0.458 5 Q N -0.939 118.873 119.800 0.021 0.000 2.083 5 Q HA -0.018 4.319 4.340 -0.006 0.000 0.198 5 Q C 1.962 177.982 176.000 0.033 0.000 0.969 5 Q CA 1.235 57.066 55.803 0.047 0.000 0.838 5 Q CB -0.049 28.752 28.738 0.105 0.000 0.900 5 Q HN 0.378 nan 8.270 nan 0.000 0.436 6 c N -1.743 116.862 118.600 0.009 0.000 3.188 6 c HA 0.222 4.788 4.570 -0.006 0.000 0.315 6 c C 2.528 176.613 174.090 -0.007 0.000 1.285 6 c CA -0.704 55.629 56.329 0.007 0.000 1.729 6 c CB -0.533 41.977 42.510 0.000 0.000 2.257 6 c HN 0.619 nan 8.230 nan 0.000 0.645 7 C N 0.836 120.125 119.300 -0.018 0.000 2.480 7 C HA 0.056 4.512 4.460 -0.006 0.000 0.304 7 C C 2.826 177.811 174.990 -0.009 0.000 1.399 7 C CA 1.570 60.578 59.018 -0.017 0.000 1.900 7 C CB -0.959 26.764 27.740 -0.028 0.000 2.194 7 C HN 0.558 nan 8.230 nan 0.000 0.550 8 T N 0.203 114.752 114.554 -0.008 0.000 2.698 8 T HA -0.001 4.345 4.350 -0.006 0.000 0.260 8 T C 1.257 175.958 174.700 0.003 0.000 1.044 8 T CA 1.579 63.677 62.100 -0.003 0.000 1.149 8 T CB -0.389 68.477 68.868 -0.003 0.000 0.864 8 T HN 0.552 nan 8.240 nan 0.000 0.419 9 S N 0.078 115.782 115.700 0.007 0.000 2.552 9 S HA 0.604 5.070 4.470 -0.006 0.000 0.271 9 S C -0.128 174.481 174.600 0.014 0.000 1.168 9 S CA -0.875 57.333 58.200 0.012 0.000 1.026 9 S CB -0.030 63.180 63.200 0.018 0.000 1.120 9 S HN 0.415 nan 8.310 nan 0.000 0.514 10 I N -1.446 119.136 120.570 0.020 0.000 2.740 10 I HA 0.741 4.907 4.170 -0.006 0.000 0.303 10 I C -1.214 174.924 176.117 0.036 0.000 1.044 10 I CA -0.830 60.484 61.300 0.023 0.000 1.064 10 I CB 1.664 39.676 38.000 0.021 0.000 1.249 10 I HN 0.442 nan 8.210 nan 0.000 0.433 11 c N 2.143 120.769 118.600 0.042 0.000 2.898 11 c HA 0.705 5.271 4.570 -0.006 0.000 0.304 11 c C 0.480 174.608 174.090 0.063 0.000 1.237 11 c CA -0.305 56.062 56.329 0.062 0.000 1.529 11 c CB 2.269 44.826 42.510 0.079 0.000 2.021 11 c HN 0.983 nan 8.230 nan 0.000 0.474 12 S N 1.320 117.070 115.700 0.084 0.000 2.652 12 S HA 0.482 4.948 4.470 -0.006 0.000 0.270 12 S C 0.877 175.522 174.600 0.074 0.000 1.243 12 S CA -0.593 57.664 58.200 0.096 0.000 0.999 12 S CB 0.362 63.660 63.200 0.163 0.000 0.973 12 S HN 0.649 nan 8.310 nan 0.000 0.544 13 L N -0.100 121.131 121.223 0.013 0.000 2.131 13 L HA -0.111 4.226 4.340 -0.006 0.000 0.210 13 L C 2.088 178.904 176.870 -0.090 0.000 1.092 13 L CA 1.411 56.208 54.840 -0.071 0.000 0.759 13 L CB -0.717 41.246 42.059 -0.160 0.000 0.903 13 L HN 0.737 nan 8.230 nan 0.000 0.435 14 Y N 0.258 120.570 120.300 0.019 0.000 2.242 14 Y HA -0.242 4.307 4.550 -0.002 0.000 0.291 14 Y C 2.767 178.672 175.900 0.009 0.000 1.137 14 Y CA 1.212 59.318 58.100 0.010 0.000 1.181 14 Y CB -0.356 38.106 38.460 0.003 0.000 0.989 14 Y HN 0.219 nan 8.280 nan 0.000 0.527 15 Q N -0.342 119.561 119.800 0.172 0.000 2.172 15 Q HA -0.121 4.215 4.340 -0.006 0.000 0.200 15 Q C 2.165 178.239 176.000 0.124 0.000 0.964 15 Q CA 0.986 56.859 55.803 0.116 0.000 0.855 15 Q CB -0.206 28.603 28.738 0.118 0.000 0.918 15 Q HN 0.505 nan 8.270 nan 0.000 0.444 16 L N 0.810 122.118 121.223 0.141 0.000 2.191 16 L HA -0.184 4.152 4.340 -0.006 0.000 0.212 16 L C 1.791 178.755 176.870 0.157 0.000 1.103 16 L CA 1.012 55.979 54.840 0.212 0.000 0.769 16 L CB -0.271 41.853 42.059 0.109 0.000 0.908 16 L HN 0.294 nan 8.230 nan 0.000 0.438 17 E N -0.008 120.225 120.200 0.054 0.000 2.401 17 E HA -0.188 4.159 4.350 -0.006 0.000 0.199 17 E C 1.441 178.009 176.600 -0.054 0.000 1.023 17 E CA 0.560 56.969 56.400 0.016 0.000 0.859 17 E CB -0.232 29.479 29.700 0.019 0.000 0.780 17 E HN 0.626 nan 8.360 nan 0.000 0.523 18 N N -0.240 118.358 118.700 -0.169 0.000 2.443 18 N HA -0.140 4.596 4.740 -0.006 0.000 0.184 18 N C 0.456 175.624 175.510 -0.571 0.000 1.037 18 N CA 0.622 53.425 53.050 -0.412 0.000 0.896 18 N CB 0.091 38.183 38.487 -0.657 0.000 0.959 18 N HN 0.226 nan 8.380 nan 0.000 0.442 19 Y N -0.298 120.008 120.300 0.011 0.000 2.507 19 Y HA 0.288 4.835 4.550 -0.004 0.000 0.254 19 Y C 0.575 176.477 175.900 0.004 0.000 1.171 19 Y CA -1.028 57.076 58.100 0.007 0.000 1.238 19 Y CB -0.272 38.191 38.460 0.005 0.000 1.148 19 Y HN -0.010 nan 8.280 nan 0.000 0.525 20 C N 1.751 121.088 119.300 0.061 0.000 2.656 20 C HA 0.165 4.621 4.460 -0.006 0.000 0.391 20 C C 0.896 175.902 174.990 0.027 0.000 1.300 20 C CA -0.888 58.155 59.018 0.043 0.000 2.302 20 C CB -0.069 27.684 27.740 0.022 0.000 2.655 20 C HN 0.404 nan 8.230 nan 0.000 0.656 21 N N 0.000 118.716 118.700 0.026 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.060 53.050 0.016 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667